/dicopper diCu_EaltC

Title:	/dicopper diCu_EaltC_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3530
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C36H36Cu2N10O2
Calculation type:	Single point Quild (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

86
/dicopper diCu_EaltC_opt
Cu	3.728700	0.886700	1.033600
C	6.663200	1.331600	0.272900
H	6.277800	1.231600	-0.739100
C	8.013600	1.520000	0.527600
H	8.720000	1.557100	-0.296900
C	8.430600	1.651800	1.847300
H	9.482400	1.791900	2.084800
C	7.484000	1.599400	2.863200
H	7.772200	1.698800	3.906500
C	6.148200	1.420400	2.527400
C	5.053900	1.441900	3.557500
H	5.430000	1.138100	4.543500
H	4.702200	2.476700	3.652500
C	4.147300	-0.815700	3.335000
H	4.023400	-1.107700	4.386500
H	5.189200	-1.022700	3.060400
C	3.251300	-1.622100	2.439600
C	2.752900	-2.862800	2.817500
H	2.982900	-3.259700	3.802700
C	1.958600	-3.572500	1.925200
H	1.554300	-4.543400	2.200900
C	1.684000	-3.013700	0.683200
H	1.062400	-3.528600	-0.045000
C	2.210500	-1.767000	0.382300
H	2.011700	-1.265500	-0.560200
C	2.648000	1.065300	3.740400
H	2.756500	1.246800	4.818200
H	1.919200	0.252300	3.628600
C	2.104200	2.280500	3.040500
C	1.253800	3.179500	3.673900
H	1.001400	3.042600	4.722500
C	0.740000	4.244600	2.944600
H	0.069600	4.959100	3.416000
C	1.104900	4.389500	1.610100
H	0.734700	5.214100	1.007500
C	1.965100	3.455900	1.052800
H	2.289200	3.524500	0.015500
N	5.750900	1.279300	1.250800
N	3.911800	0.619700	3.139500
N	2.978500	-1.079000	1.238200
N	2.445700	2.417600	1.749200
N	3.454900	1.349900	-0.871400
O	4.073200	2.305900	-1.444700
N	2.373600	0.824200	-1.307400
O	1.887000	1.334800	-2.433400
Cu	0.265300	0.325000	-2.801600
C	-0.186000	2.933500	-4.272200
H	0.837300	3.128600	-3.957000
C	-0.895000	3.821000	-5.067300
H	-0.429400	4.746400	-5.394300
C	-2.194900	3.492100	-5.435900
H	-2.775500	4.158700	-6.069100
C	-2.744400	2.295900	-4.989700
H	-3.756200	2.006000	-5.261000
C	-1.978200	1.466100	-4.181800
C	-2.522300	0.201200	-3.577800
H	-3.319900	-0.226500	-4.199000
H	-2.971600	0.458600	-2.610900
C	-1.075000	-1.526100	-4.535000
H	-1.791500	-2.329000	-4.753600
H	-1.102500	-0.827400	-5.380500
C	0.323600	-2.061100	-4.412100
C	0.740400	-3.221500	-5.050700
H	0.030400	-3.807400	-5.628500
C	2.069200	-3.611100	-4.934900
H	2.419300	-4.515600	-5.426100
C	2.939700	-2.833400	-4.179000
H	3.985100	-3.103700	-4.060800
C	2.446700	-1.692900	-3.563000
H	3.080500	-1.048300	-2.957900
C	-1.759900	-1.668900	-2.196400
H	-2.780000	-2.068900	-2.267000
H	-1.077600	-2.526200	-2.254000
C	-1.537800	-0.977300	-0.879100
C	-2.224000	-1.342000	0.273700
H	-2.981000	-2.121100	0.232700
C	-1.925600	-0.693500	1.465900
H	-2.446900	-0.961700	2.381600
C	-0.962500	0.309800	1.465100
H	-0.710200	0.854400	2.371600
C	-0.327900	0.616600	0.271500
H	0.439500	1.381700	0.215000
N	-0.716900	1.783200	-3.841600
N	-1.454800	-0.779200	-3.326700
N	1.167300	-1.316700	-3.675300
N	-0.598900	-0.017800	-0.874200

MOLECULAR INFO

Charge:	2
Multiplicity:	1
Spin polarization:	0

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.53000	Å
Dielectric Constant (EPSL)	32.60000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-10
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Timing

Factor
Cpu	1958.40
System	132.72
Elapsed	2101.03

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-486.3309	eV
Kinetic Energy	482.2001	eV
Coulomb (Steric+OrbInt) Energy	-35.9053	eV
XC Energy	-505.1811	eV
Solvation	-5.2462	eV
Dispersion Energy	-2.6843	eV
Total Bonding Energy	-553.1478	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000024454
Orthogonalized Fragments:	0.00050946464665
SCF:	0.00076484278388

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)


quad-xx	15.15684084
quad-xy	-9.26918253
quad-xz	102.52232949
quad-yy	-54.95669709
quad-yz	33.60507163
quad-zz	39.79985625

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.98468

Timing

Factor
Cpu	1604.85
System	121.30
Elapsed	1733.54

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Timing

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Timing